(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine

C12H13F4N3S — CID 146162410

IUPAC(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(N)ccc2F)C[C@@H](C(F)(F)F)SC(N)=N1
InChIInChI=1S/C12H13F4N3S/c1-11(7-4-6(17)2-3-8(7)13)5-9(12(14,15)16)20-10(18)19-11/h2-4,9H,5,17H2,1H3,(H2,18,19)/t9-,11-/m0/s1
InChIKeyAIKFIHFDDRYOMQ-ONGXEEELSA-N
MW307.32 g/mol
LogP3.01
Rot. Bonds1

About (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine

(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine (PubChem CID 146162410) has the molecular formula C12H13F4N3S and a molecular weight of 307.32 g/mol. Its IUPAC name is (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine
PubChem CID146162410
Molecular FormulaC12H13F4N3S
Molecular Weight307.32 g/mol
Exact Mass307.08
IUPAC Name(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine
SMILESC[C@@]1(c2cc(N)ccc2F)C[C@@H](C(F)(F)F)SC(N)=N1
InChIInChI=1S/C12H13F4N3S/c1-11(7-4-6(17)2-3-8(7)13)5-9(12(14,15)16)20-10(18)19-11/h2-4,9H,5,17H2,1H3,(H2,18,19)/t9-,11-/m0/s1
InChIKeyAIKFIHFDDRYOMQ-ONGXEEELSA-N
XLogP3.01
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea
CID 3311
(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1090093
S-Ethyl N-[4-Triflurormethyl)phenyl]isothio Urea, Hydrochloride
CID 2733516
2-Ethyl-1-(4-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10656678
2-fluorobenzyl N'-cyano-N-(3-fluorophenyl)carbamimidothioate
CID 1947246
benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
CID 3727516
3-fluorobenzyl N'-cyano-N-(3-fluorophenyl)carbamimidothioate
CID 4563615
2-Ethyl-1-(2-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10537022
Carbamimidothioic acid, [2-(trifluoromethyl)phenyl]-, ethyl ester
CID 10538489
1-(4-Cyclohexyl-phenyl)-2-ethyl-isothiourea; hydriodide
CID 10753994
1-[3-(Trifluoromethyl)phenyl]-2-ethylisothiourea
CID 10800554
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine?
The IUPAC name of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine (CID 146162410) is (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine is C[C@@]1(c2cc(N)ccc2F)C[C@@H](C(F)(F)F)SC(N)=N1.
What is the InChIKey of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine?
The InChIKey is AIKFIHFDDRYOMQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H13F4N3S/c1-11(7-4-6(17)2-3-8(7)13)5-9(12(14,15)16)20-10(18)19-11/h2-4,9H,5,17H2,1H3,(H2,18,19)/t9-,11-/m0/s1.
What are the key properties of (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine?
(4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine has a molecular weight of 307.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-2-amine is sourced from PubChem (CID 146162410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).